/GSH GSH-H_tc_336_OptFreq

Title:	/GSH GSH-H_tc_336_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302517
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_336_OptFreq
N	-2.697013	-0.084183	-1.231175
H	-3.643991	-0.417461	-1.141146
C	-2.071880	-0.224315	-2.519197
H	-2.842988	-0.455202	-3.257786
C	-1.052892	-1.347764	-2.603775
O	-0.834825	-2.173338	-1.757857
C	-2.315924	0.676510	-0.155545
C	-0.862969	1.189936	-0.066324
O	-3.072493	0.885184	0.762171
N	-0.000151	0.003055	-0.055060
H	-0.823921	1.675341	0.908047
C	-0.443237	2.209087	-1.140068
H	-0.458041	-0.897553	-0.098565
H	0.334605	2.844706	-0.729167
H	-0.030591	1.695517	-2.008549
O	-0.390460	-1.319467	-3.778942
H	0.208425	-2.084110	-3.794713
H	-1.622987	0.706681	-2.864401
S	-1.873191	3.222719	-1.609548
H	-1.175588	4.153692	-2.268457
C	1.326492	0.008585	-0.036051
O	1.986695	1.066031	-0.019442
C	1.980940	-1.362368	-0.040145
H	1.900548	-1.758068	0.975857
H	1.396877	-2.033129	-0.672638
C	3.456660	-1.392607	-0.451502
H	3.752182	-2.437215	-0.541908
H	4.084694	-0.956690	0.329358
C	3.801893	-0.697600	-1.780924
H	4.725412	-1.112147	-2.186833
N	4.010347	0.767309	-1.540803
H	3.218745	1.061708	-0.852588
H	4.915623	0.934501	-1.107784
C	2.715377	-0.939385	-2.821155
O	2.388629	-2.043623	-3.150231
O	2.168460	0.193222	-3.282806
H	1.437262	-0.033088	-3.881474
H	3.947792	1.311317	-2.399003

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.438551
N1	C7	1.371445
N1	H2	1.007942
C3	C5	1.519088
C3	H4	1.092442
C3	H18	1.089690
C5	O16	1.349309
C5	O6	1.201958
C7	C8	1.543582
C7	O9	1.207536
C8	C12	1.538756
C8	N10	1.467402
C8	H11	1.089285
N10	C21	1.326791
N10	H13	1.011262
C12	S19	1.814560
C12	H15	1.090087
C12	H14	1.085306
O16	H17	0.971386
S19	H20	1.336982
C21	C23	1.519155
C21	O22	1.246730
C23	C26	1.532279
C23	H24	1.093298
C23	H25	1.091374
C26	C29	1.539345
C26	H28	1.092791
C26	H27	1.089363
C29	C34	1.523502
C29	N31	1.499023
C29	H30	1.090641
N31	H32	1.089470
N31	H38	1.018020
N31	H33	1.017341
C34	O36	1.339790
C34	O35	1.197663
O36	H37	0.971736

Total SCF energy

	Value	Units
Total Energy	-1406.22091378	Eh
Nuclear Repulsion	1969.30371580	Eh
Electronic Energy	-3375.52462958	Eh
One Electron Energy	-5821.15659948	Eh
Two Electron Energy	2445.63196990	Eh
Potential Energy	-2806.84613394	Eh
Kinetic Energy	1400.62522017	Eh
Virial Ratio	2.00399514
Dispersion correction	-0.085462103	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.14939	-8.36246	4.78693
y	-0.18398	0.10282	-0.08116
z	-0.15018	-1.30973	-1.45992
μ [Debye]			12.72237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22091378	Eh
Final Single Point Energy	-1406.31333255
Nuclear Repulsion	1969.3037158	Eh
Zero point vibrational energy	0.31019735	Eh
Dispersion correction	-0.085462103	Eh


Total enthalpy	-1405.97914442	Eh
Final Gibbs free energy	-1406.043471	Eh

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